2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone

C27H19N2O2+ — CID 139737489

IUPAC2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccncc1C(=O)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C27H19N2O2/c30-25(19-8-2-1-3-9-19)18-29-15-14-28-17-24(29)27(31)26-22-12-6-4-10-20(22)16-21-11-5-7-13-23(21)26/h1-17H,18H2/q+1
InChIKeyXVDOGJXPCPXPGA-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.79
Rot. Bonds5

About 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone

2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139737489) has the molecular formula C27H19N2O2+ and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
PubChem CID139737489
Molecular FormulaC27H19N2O2+
Molecular Weight403.46 g/mol
Exact Mass403.14
IUPAC Name2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccncc1C(=O)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C27H19N2O2/c30-25(19-8-2-1-3-9-19)18-29-15-14-28-17-24(29)27(31)26-22-12-6-4-10-20(22)16-21-11-5-7-13-23(21)26/h1-17H,18H2/q+1
InChIKeyXVDOGJXPCPXPGA-UHFFFAOYSA-N
XLogP4.79
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone (CID 139737489) is 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccncc1C(=O)c1c2ccccc2cc2ccccc12)c1ccccc1.
What is the InChIKey of 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is XVDOGJXPCPXPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N2O2/c30-25(19-8-2-1-3-9-19)18-29-15-14-28-17-24(29)27(31)26-22-12-6-4-10-20(22)16-21-11-5-7-13-23(21)26/h1-17H,18H2/q+1.
What are the key properties of 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 403.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139737489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).